1-[4-(3-methylphenyl)phenyl]-N-(1,2-oxazol-5-ylmethyl)piperidin-4-amine

• ChemBase编号: 694934
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: N1(c2ccc(c3cc(ccc3)C)cc2)CCC(NCc2oncc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)N1CCC(CC1)NCc1ccno1
• InChI: InChI=1S/C22H25N3O/c1-17-3-2-4-19(15-17)18-5-7-21(8-6-18)25-13-10-20(11-14-25)23-16-22-9-12-24-26-22/h2-9,12,15,20,23H,10-11,13-14,16H2,1H3
• InChIKey: JCRKSQGINJSFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylphenyl)phenyl]-N-(1,2-oxazol-5-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[4-(3-methylphenyl)phenyl]-N-(1,2-oxazol-5-ylmethyl)piperidin-4-amine
• 别名: N-(5-isoxazolylmethyl)-1-(3'-methyl-4-biphenylyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3387332
• LogD (pH = 7.4): 3.0810356
• Log P: 3.8947144
• 摩尔折射率: 106.7525 cm^3
• 极化性: 41.65249 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.19
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 5